摘要本论文运用 MS 软件(Materials Studio)模拟了三种有机磷系阻垢剂的分子结构, 氨基亚甲基膦酸(AMP),氨基三亚甲基膦酸(NTMP),乙二胺四亚甲基膦酸(EDTMP)。 然后对硫酸钙(CaSO4)和羟基磷灰石(HAP)的各个主要的生长晶面进行模拟,晶面和阻 垢剂直接进行模拟吸附,探讨阻垢剂的阻垢机理。84438
三种有机磷系阻垢剂与 CaSO4 的三个晶面(100)面、(010)面和(111)面分别进行模 拟吸附,结果表明除 AMP 以外,NTMP 和 EDTMP 分子均能不同程度的与各晶面紧 密结合,膦酸基团都面朝下的贴近硫酸钙晶面上的钙离子,形成强静电相互作用,得 到膦酸分子对 CaSO4 的抑制作用排序为 EDTMP> NTMP> AMP。
三种有机磷系阻垢剂与 HAP 的三个晶面(100)面、(101)面和(001)面分别进行模拟 吸附,结果与硫酸钙基本相似,阻垢效果由大到小:EDTMP> NTMP> AMP,三种阻 垢剂与晶面间结合能的大小也是遵从这个排序。
毕业论文关键词:有机磷系阻垢剂;硫酸钙;羟基磷灰石;分子动力学模拟
Abstract In this dissertation, MS software (Studio Materials) was used to simulate the molecular structure of three kinds of scale inhibitors, AMP, NTMP, EDTMP。 Then we simulated the growth of CaSO4 and HAP of the crystal surface and the scale of the direct simulation of adsorption, the crystal surface and scale inhibitor are directly simulated by adsorption, discussion on scale inhibition mechanism of scale inhibitor。
Three kinds of organic phosphorus scale inhibitor simulated adsorption with CaSO4 three crystal face (100), (010) and (111)。 The results showed that the addition of AMP, NTMP and EDTMP which can be combined with each crystal face in different degree, the metal cations are all down to the crystal surface, formation of strong electrostatic interaction。 The inhibitory effect of CaSO4 on the inhibition of the molecule:EDTMP> NTMP> AMP。
Three kinds of organic phosphorus scale inhibitor simulated adsorption with HAP three crystal face (100), (101) and (001)。 The results were similar to the CaSO4: EDTMP> NTMP> AMP。 The size of the binding energy between the three scale inhibitors and the crystal surface is also in compliance with this sort。
key words: Scale inhibitor of organic phosphorus, calcium sulfate, hydroxyapatite,molecular dynamics simulation
目 录
第一章 绪论 1
1。1 工业循环冷却水成垢 1
1。2 循环冷却水成垢机理 1
1。3 抑制结垢的方法 1
1。4 阻垢剂的种类及性能特点 3
1。4。1 天然聚合物阻垢剂 3
1。4。2 含磷类聚合物阻垢剂 3
1。4。3 共聚物阻垢剂 4
1。4。4 绿色阻垢剂 4
1。5 阻垢机理 4
1。5。1 鳌合增溶作用 4
1。5。2 阂值效应 5
1。5。3 晶格畸变作用 5
1。5。4 双电层作用机理 5
1。5。5 凝聚与分散作用 5
1。5。6 再生一自解脱膜假说 6
1。6 分子动力学方法 6
1。7 本论文研究内容 6
第二章 建立三种有机磷系阻垢剂分子模型